# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b7915c3-0a27-4647-8d20-0742e9de852a/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Sm2Se2O / Pnma (62) / materials id 755184](https://mdr.nims.go.jp/datasets/d1fd248f-7df0-4951-a1a1-b426c0be3e1c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sm Se O   1.0    16.1543367000000018    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9676351400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0671524600000000 Sm Se O   8   8   4Direct   0.0383427000000000  0.7500000000000000  0.6992365199999999   0.1624734600000000  0.7500000000000000  0.2596389900000000   0.3375265400000000  0.2500000000000000  0.7596389900000000   0.4616573000000000  0.2500000000000000  0.1992365200000000   0.5383427000000001  0.7500000000000000  0.8007634800000000   0.6624734600000000  0.7500000000000000  0.2403610100000000   0.8375265400000000  0.2500000000000000  0.7403610100000000   0.9616573000000000  0.2500000000000000  0.3007634800000000   0.0999311900000000  0.2500000000000000  0.0086492500000000   0.1781296300000000  0.2500000000000000  0.5534338900000000   0.3218703700000000  0.7500000000000000  0.0534338900000000   0.4000688100000000  0.7500000000000000  0.5086492500000002   0.5999311899999999  0.2500000000000000  0.4913507500000000   0.6781296299999999  0.2500000000000000  0.9465661100000000   0.8218703700000000  0.7500000000000000  0.4465661100000000   0.9000688100000001  0.7500000000000000  0.9913507499999999   0.0306599600000000  0.7500000000000000  0.3711568900000000   0.4693400400000000  0.2500000000000000  0.8711568900000000   0.5306599599999999  0.7500000000000000  0.1288431100000000   0.9693400400000000  0.2500000000000000  0.6288431100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     1     5     3 0.000 0.000 0.000